Information card for entry 1564537

Structure parameters

• Formula: C16 H24 Cl2 Ir2
• Calculated formula: C16 H24 Cl2 Ir2
• SMILES: [Ir]1234([Cl][Ir]567([Cl]1)[CH]1=[CH]6CC[CH]5=[CH]7CC1)[CH]1=[CH]3CC[CH]4=[CH]2CC1
• Title of publication: Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]₂ Catalysts.
• Authors of publication: Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 34
• Pages of publication: 7473 - 7488
• a: 15.18382 ± 0.00011 Å
• b: 13.64566 ± 0.00009 Å
• c: 16.30646 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3378.59 ± 0.04 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9526
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No